N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H20N4O2S — CID 7455531

IUPACN-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H20N4O2S/c1-5-6-15-9(17)13-14-10(15)18-7-8(16)12-11(2,3)4/h5-7H2,1-4H3,(H,12,16)(H,13,17)
InChIKeySYSMZEDTXLCONF-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.99
Rot. Bonds5

About N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7455531) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7455531
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC NameN-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H20N4O2S/c1-5-6-15-9(17)13-14-10(15)18-7-8(16)12-11(2,3)4/h5-7H2,1-4H3,(H,12,16)(H,13,17)
InChIKeySYSMZEDTXLCONF-UHFFFAOYSA-N
XLogP0.99
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2394690
N-cyclopentyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16310335
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2126220
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 18202056
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 24248671
N-(1-cyano-1,2-dimethylpropyl)-2-[(5-hydroxy-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6915530
N-(cyclopropylmethyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 9205471
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8438401
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78763825
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78765623
N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576681
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2576690

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7455531) is N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC(C)(C)C)n[nH]c1=O.
What is the InChIKey of N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SYSMZEDTXLCONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-5-6-15-9(17)13-14-10(15)18-7-8(16)12-11(2,3)4/h5-7H2,1-4H3,(H,12,16)(H,13,17).
What are the key properties of N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 272.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7455531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).